4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline

C17H16BrN3 — CID 79178871

IUPAC4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C17H16BrN3/c1-13-19-11-17(21(13)16-5-3-2-4-6-16)12-20-15-9-7-14(18)8-10-15/h2-11,20H,12H2,1H3
InChIKeyJYBYKKXCPNHUEE-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.56
Rot. Bonds4

About 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline

4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline (PubChem CID 79178871) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline
PubChem CID79178871
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C17H16BrN3/c1-13-19-11-17(21(13)16-5-3-2-4-6-16)12-20-15-9-7-14(18)8-10-15/h2-11,20H,12H2,1H3
InChIKeyJYBYKKXCPNHUEE-UHFFFAOYSA-N
XLogP4.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline (CID 79178871) is 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline is Cc1ncc(CNc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline?
The InChIKey is JYBYKKXCPNHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c1-13-19-11-17(21(13)16-5-3-2-4-6-16)12-20-15-9-7-14(18)8-10-15/h2-11,20H,12H2,1H3.
What are the key properties of 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline?
4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline has a molecular weight of 342.24 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 79178871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).